<div dir="ltr"><div>Another point to add: Why you are using so many bands. Your region of interest should be around the gap.<br><br></div>Regards,<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Apr 17, 2017 at 9:29 AM, Sitangshu Bhattacharya <span dir="ltr"><<a href="mailto:sitangshu@iiita.ac.in" target="_blank">sitangshu@iiita.ac.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div>Dear Kanak,<br><br></div>Sometimes this error also gets generated when you launch parallel processing. Can you try shutting down the parallelism and re-run your QE structure? If the error disappear, then, you havn't possibly done the parallelism correctly. Are you using Open MPI?<br></div>Sometime back this error popped out in my case, however it got removed after proper installation of openmpi.<br></div><div>Hope this will work now!<br></div><div><br></div>With regards, <br></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Apr 16, 2017 at 6:16 PM, Kanak Datta <span dir="ltr"><<a href="mailto:kanak@umich.edu" target="_blank">kanak@umich.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Dr. Bhattacharya<div><br></div><div>I have tried cg diagonalization already. It did not work.</div><div><br></div><div>Thanks</div><span class="m_6065099333331850784HOEnZb"><font color="#888888"><div>Kanak</div></font></span></div><div class="gmail_extra"><span><br clear="all"><div><div class="m_6065099333331850784m_-1520885804341536280gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr">______________________________<wbr>_________<div>Kanak Datta</div><div>Graduate Student</div><div>Electrical Engineering and Computer Science</div><div>University of Michigan, Ann Arbor</div></div></div></div></div></div>
<br></span><div><div class="m_6065099333331850784h5"><div class="gmail_quote">On Sun, Apr 16, 2017 at 8:24 AM, Sitangshu Bhattacharya <span dir="ltr"><<a href="mailto:sitangshu@iiita.ac.in" target="_blank">sitangshu@iiita.ac.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Dear Kanak,<br><br></div>This is a diagonalization error. My experience is this: You may switch from "david" to "cg" in your relax/scf/nscf QE file and try again. "cg" is most stable and robust. You may also change the pseudo if this does'nt work. But this would hardly required.<br><br></div><div>Regards,<br></div><div>Sitangshu<br></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="m_6065099333331850784m_-1520885804341536280h5">On Sun, Apr 16, 2017 at 5:06 PM, Kanak Datta <span dir="ltr"><<a href="mailto:kanak@umich.edu" target="_blank">kanak@umich.edu</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="m_6065099333331850784m_-1520885804341536280h5"><div dir="ltr"><div><br></div><div>Dear researchers</div><div><br></div><div>I want to perform GW calculation using Berkeley GW package. To begin with, however, I need bands simulation with a large number of bands using pw.x in QE. I am doing a calculation on hBN monolayer now. However, when I use more than 1000 bands in bands simulation I get the following error:</div><div><br></div><div> Error in routine cdiaghg (983):</div><div> problems computing cholesky </div><div><br></div><div>I have seen that the same error occurs for other materials when the number of bands is very large. Has anyone faced this error before? I will be very grateful if someone could suggest a way around this problem.</div><div><br></div><div>Thanks in advance</div><div><br></div><div>Kanak Datta</div><div>University of Michigan, Ann Arbor</div><div><br></div><div><br></div><div><br></div><div><br></div><div><div class="m_6065099333331850784m_-1520885804341536280m_5873243325875104716m_-655320952685802217gmail_signature"><div dir="ltr"><div><div dir="ltr">______________________________<wbr>_________<span class="m_6065099333331850784m_-1520885804341536280m_5873243325875104716HOEnZb"><font color="#888888"><div>Kanak Datta</div><div>Graduate Student</div><div>Electrical Engineering and Computer Science</div><div>University of Michigan, Ann Arbor</div></font></span></div></div></div></div></div>
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